UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35783409
35783409
35783411
35783411
36884028
36884028
36884029
36884029
35783417
35783417

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Popular Name: (2R)-2-cyclopropyl-2-[(2R,5R)-5-ethyl-2-methyl-morpholin-4-yl]propan-1-amine (2R)-2-cyclopropyl-2-[(2R,5R)-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.53 2.73 -43.02 3 3 1 40 227.372 4 ↓
Lo Low (pH 4.5-6) 1.53 4.06 -107.55 4 3 2 41 228.38 4 ↓

Analogs

35783409
35783409
35783411
35783411
36884028
36884028
36884029
36884029
35783417
35783417

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-[(2R,5S)-5-ethyl-2-methyl-morpholin-4-yl]propan-1-amine (2R)-2-cyclopropyl-2-[(2R,5S)-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.53 2.24 -43.85 3 3 1 40 227.372 4 ↓
Lo Low (pH 4.5-6) 1.53 4.07 -114.5 4 3 2 41 228.38 4 ↓

Analogs

35783409
35783409
35783411
35783411
36884028
36884028
36884029
36884029
35783417
35783417

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-[(2S,5R)-5-ethyl-2-methyl-morpholin-4-yl]propan-1-amine (2R)-2-cyclopropyl-2-[(2S,5R)-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.53 2.47 -43.31 3 3 1 40 227.372 4 ↓
Lo Low (pH 4.5-6) 1.53 4.09 -107.39 4 3 2 41 228.38 4 ↓

Analogs

35783409
35783409
35783411
35783411
36884028
36884028
36884029
36884029
35783417
35783417

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-[(2S,5S)-5-ethyl-2-methyl-morpholin-4-yl]propan-1-amine (2R)-2-cyclopropyl-2-[(2S,5S)-5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.53 2.49 -43.71 3 3 1 40 227.372 4 ↓
Lo Low (pH 4.5-6) 1.53 4.03 -112.67 4 3 2 41 228.38 4 ↓

Analogs

36884029
36884029
36884028
36884028
35783409
35783409
35783411
35783411
35783417
35783417

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-[(2R,5R)-5-ethyl-2-methyl-morpholin-4-yl]ethanamine (2R)-2-cyclopropyl-2-[(2R,5R)-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.08 2.36 -46.37 3 3 1 40 213.345 4 ↓
Lo Low (pH 4.5-6) 1.08 3.91 -120.68 4 3 2 41 214.353 4 ↓

Analogs

36884029
36884029
36884028
36884028
35783409
35783409
35783411
35783411
35783417
35783417

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-[(2R,5S)-5-ethyl-2-methyl-morpholin-4-yl]ethanamine (2R)-2-cyclopropyl-2-[(2R,5S)-5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.08 2.04 -43.14 3 3 1 40 213.345 4 ↓
Lo Low (pH 4.5-6) 1.08 4.11 -113.97 4 3 2 41 214.353 4 ↓

Analogs

36884029
36884029
36884028
36884028
35783409
35783409
35783411
35783411
35783417
35783417

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-[(2S,5R)-5-ethyl-2-methyl-morpholin-4-yl]ethanamine (2R)-2-cyclopropyl-2-[(2S,5R)-5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.08 2.1 -45.89 3 3 1 40 213.345 4 ↓
Lo Low (pH 4.5-6) 1.08 3.96 -122.38 4 3 2 41 214.353 4 ↓

Analogs

36884029
36884029
36884028
36884028
35783409
35783409
35783411
35783411
35783417
35783417

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-[(2S,5S)-5-ethyl-2-methyl-morpholin-4-yl]ethanamine (2R)-2-cyclopropyl-2-[(2S,5S)-5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.08 2.31 -43.02 3 3 1 40 213.345 4 ↓
Lo Low (pH 4.5-6) 1.08 4.07 -114.09 4 3 2 41 214.353 4 ↓

Analogs

35774754
35774754
35774757
35774757
36884026
36884026
36884027
36884027
36325988
36325988

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Popular Name: (2R)-2-cyclopropyl-2-(3,3-dimethylmorpholin-4-yl)propan-1-amine (2R)-2-cyclopropyl-2-(3,3-dimeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.11 1.1 -43.64 3 3 1 40 213.345 3 ↓
Lo Low (pH 4.5-6) 1.11 2.98 -112.54 4 3 2 41 214.353 3 ↓

Analogs

35774754
35774754
35774757
35774757
36884026
36884026
36884027
36884027
36325988
36325988

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(3,3-dimethylmorpholin-4-yl)propan-1-amine (2S)-2-cyclopropyl-2-(3,3-dimeth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.11 1.02 -2.35 3 3 0 40 213.345 3 ↓
Lo Low (pH 4.5-6) 1.11 2.9 -30.28 4 3 0 41 214.353 3 ↓

Analogs

36884027
36884027
36884026
36884026
35774754
35774754
35774757
35774757
35774765
35774765

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(3,3-dimethylmorpholin-4-yl)ethanamine (2R)-2-cyclopropyl-2-(3,3-dimeth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.66 1.12 -44.17 3 3 1 40 199.318 3 ↓
Lo Low (pH 4.5-6) 0.66 2.85 -118.12 4 3 2 41 200.326 3 ↓

Analogs

36884027
36884027
36884026
36884026
35774754
35774754
35774757
35774757
35774765
35774765

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(3,3-dimethylmorpholin-4-yl)ethanamine (2S)-2-cyclopropyl-2-(3,3-dimeth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.66 0.8 -44.79 3 3 1 40 199.318 3 ↓
Lo Low (pH 4.5-6) 0.66 2.82 -114.62 4 3 2 41 200.326 3 ↓

Parameters Provided:

ring.id = 569233
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 569233 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=569233&filter.purchasability=annotated

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